John Kitchin
Carnegie Mellon University
H-index: 43
North America-United States
Top articles of John Kitchin
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Generalization of graph-based active learning relaxation strategies across materials | Machine Learning: Science and Technology | Xiaoxiao Wang Joseph Musielewicz Richard Tran Sudheesh Kumar Ethirajan Xiaoyan Fu | 2023/11/3 |
Surface Segregation Studies in Ternary Noble Metal Alloys: Comparing DFT and Machine Learning with Experimental Data | ChemPhysChem | Kirby Broderick Robert Burnely Andrew J Gellman John Robert Kitchin | 2024/3/22 |
Circumventing data imbalance in magnetic ground state data for magnetic moment predictions | Machine Learning: Science and Technology | Rohan Yuri Sanspeur John R Kitchin | 2024/2/8 |
Opyrability: A Python package for process operability analysis | Journal of Open Source Software | Victor Alves San Dinh John R Kitchin Vitor Gazzaneo Juan C Carrasco | 2024/2/6 |
Controlling Bond Scission Pathways of Isopropanol on Fe- and Pt-Modified Mo2N Model Surfaces and Powder Catalysts | ACS Catalysis | William N Porter Hilda A Mera Wenjie Liao Zhexi Lin Ping Liu | 2024/1/17 |
Beyond independent error assumptions in large GNN atomistic models | The Journal of Chemical Physics | Janghoon Ock Tian Tian John Kitchin Zachary Ulissi | 2023/6/7 |
Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set | Journal of Chemical Information and Modeling | Aaron G Garrison Javier Heras-Domingo John R Kitchin Gabriel dos Passos Gomes Zachary W Ulissi | 2023/12/4 |
WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions | Journal of Chemical Information and Modeling | Rohan Yuri Sanspeur Javier Heras-Domingo John R Kitchin Zachary Ulissi | 2023/4/5 |
Chemical Properties from Graph Neural Network-Predicted Electron Densities | The Journal of Physical Chemistry C | Ethan M Sunshine Muhammed Shuaibi Zachary W Ulissi John R Kitchin | 2023/11/27 |
High throughput discovery of ternary Cu–Fe–Ru alloy catalysts for photo-driven hydrogen production | Reaction Chemistry & Engineering | Maya Bhat Zoe C Simon Savannah Talledo Riti Sen Jacob H Smith | 2023 |
From molecules to materials: Pre-training large generalizable models for atomic property prediction | Nima Shoghi Adeesh Kolluru John R Kitchin Zachary W Ulissi C Lawrence Zitnick | 2024 | |
Identifying limitations in screening high-throughput photocatalytic bimetallic nanoparticles with machine-learned hydrogen adsorptions | Applied Catalysis B: Environmental | Kirby Broderick Eric Lopato Brook Wander Stefan Bernhard John Kitchin | 2023/1/1 |
Sequential Sampling Methods for Finding Classification Boundaries in Engineering Applications | Industrial & Engineering Chemistry Research | Maya Bhat John R Kitchin | 2023/9/11 |
An inverse mapping approach for process systems engineering using automatic differentiation and the implicit function theorem | AIChE Journal | Victor Alves John R Kitchin Fernando V Lima | 2023/9 |
Ligand enhanced activity of in situ formed nanoparticles for photocatalytic hydrogen evolution | ChemCatChem | Zoe C Simon Eric M Lopato Maya Bhat Paige J Moncure Sarah M Bernhard | 2022/1/21 |
Hydrogen Adsorption Energy Necessary but Not Sufficient for HER Catalysis: Connecting Machine-Learned Descriptors with High-Throughput Experimental Catalysis over Bimetallic … | Kirby Broderick Eric Lopato Brook Wander Stefan Bernhard John Kitchin | 2022/6/17 | |
Simulating segregation in a ternary Cu–Pd–Au alloy with density functional theory, machine learning, and Monte Carlo simulations | The Journal of Physical Chemistry C | Yilin Yang Zhitao Guo Andrew J Gellman John R Kitchin | 2022/1/19 |
Evaluation of the degree of rate control via automatic differentiation | AIChE Journal | Yilin Yang Siddarth K Achar John R Kitchin | 2022/6 |
Neural network embeddings based similarity search method for atomistic systems | Digital Discovery | Yilin Yang Mingjie Liu John R Kitchin | 2022 |
Uncertainty quantification in machine learning and nonlinear least squares regression models | AIChE Journal | Ni Zhan John R Kitchin | 2022/6 |
Co-Authors
